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131_4_424870 Dupes Run TOTOPOL

Structure Data

Name

131_4_424870

Type Code

RHO

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.562

UC volume (Å³)

3296.306

avg. TD₁₀

642

Lattice Parameters

15.138

14.384

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

Topological Spheres data

D_i	D_f	D_sf
9.79	3.95	3.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_424870_bgbmin.cif
# energy = 0.007557
#FD = 14.56 T-atoms/1000 Angstroms^3

_cell_length_a           15.1384
_cell_length_b           15.1384
_cell_length_c           14.3836
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25588 0.10146 0.11102
O O_11_1 0.24361 0.11302 0.00000
O O_11_2 0.28122 0.00000 0.13475
O O_12_1 0.33411 0.16596 0.14706
O O_13_1 0.16456 0.12744 0.16244
Si Si2 0.39844 0.24421 0.11084
O O_22_1 0.38629 0.25676 0.00000
O O_22_2 0.50000 0.21878 0.13398
O O_24_1 0.37270 0.33542 0.16253
Si Si3 0.10219 0.10219 0.25000
O O_33_1 0.11766 0.00000 0.27858
Si Si4 0.39787 0.39787 0.25000
O O_44_1 0.38243 0.50000 0.22123

_iza_sc_Energy_eV_TO2 = 0.007557

_iza_sc_FrameworkDensity = 14.561816

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362 
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 31 15.138378142 14.383580469 0.255883228 0.101462611 0.111021628 0.398443863 0.244211798 0.110844623 0.102193832 0.397869693 0.243605003 0.113019670 0.281215632 0.134754656 0.334113123 0.165958188 0.147058330 0.164556035 0.127436605 0.162438496 0.386285137 0.256756131 0.218780191 0.133979507 0.372698329 0.335415641 0.162526877 0.117663853 0.278578244 0.382430695 0.221226116 0.007556952
# Graph Descriptor
# 131
# 4
# 0 0 9 9 
# 9
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 26 1
# 1 0 3
# 2 19 2
# 3 20 3